1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid

C20H23NO4 — CID 15945680

IUPAC1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid
SMILESCN(C)Cc1ccccc1Cc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19N.C4H4O4/c1-17(2)13-16-11-7-6-10-15(16)12-14-8-4-3-5-9-14;5-3(6)1-2-4(7)8/h3-11H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMRPWVTQZQQVFIV-BTJKTKAUSA-N
MW341.41 g/mol
LogP3.05
Rot. Bonds6

About 1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid

1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid (PubChem CID 15945680) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid
PubChem CID15945680
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid
SMILESCN(C)Cc1ccccc1Cc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19N.C4H4O4/c1-17(2)13-16-11-7-6-10-15(16)12-14-8-4-3-5-9-14;5-3(6)1-2-4(7)8/h3-11H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMRPWVTQZQQVFIV-BTJKTKAUSA-N
XLogP3.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-8-phenyl-, 2-butenedioate (1:1)
CID 6447392
4-Ppbp maleate
CID 11682970
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127030821
6H-Dibenz(c,g)azonine, 5,7,12,13-tetrahydro-6-isopropyl-, maleate
CID 6444937
(2E)-3-(Dibenzylcarbamoyl)prop-2-enoic acid
CID 713354
1-benzyl-N-methyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine;(E)-but-2-enedioic acid
CID 44340880
1-benzyl-N-methyl-N-(3-phenylprop-2-ynyl)piperidin-4-amine;(E)-but-2-enedioic acid
CID 44340899
3-Butenylamine, N,N-dimethyl-4-(o-phenethylphenyl)-, fumarate (1:1)
CID 6433751
Dibenzo(b,e)selenepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, maleate (1:1)
CID 6433877
6H-Dibenz(c,g)azonine, 5,7,12,13-tetrahydro-6-(3-(dimethylamino)propyl)-, dimaleate
CID 6434071
Phenethylamine, N-(4-(p-fluorophenyl)-4-phenyl-3-butenyl)-N-methyl-, maleate (1:1)
CID 6444435
Phenethylamine, N-methyl-N-(2-methyl-3,3-diphenylallyl)-, maleate (1:1)
CID 6444457

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid?
The IUPAC name of 1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid (CID 15945680) is 1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid is CN(C)Cc1ccccc1Cc1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid?
The InChIKey is MRPWVTQZQQVFIV-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H19N.C4H4O4/c1-17(2)13-16-11-7-6-10-15(16)12-14-8-4-3-5-9-14;5-3(6)1-2-4(7)8/h3-11H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid?
1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid has a molecular weight of 341.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 15945680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).